tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide

C43H44F2N12O3S2 — CID 159777484

About tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide (PubChem CID 159777484) has the molecular formula C43H44F2N12O3S2 and a molecular weight of 879.04 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 159777484
• Molecular Formula: C43H44F2N12O3S2
• Molecular Weight: 879.04 g/mol
• Exact Mass: 878.31
• IUPAC Name: tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide
• SMILES: NC(=O)Cc1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1.[C-]#[N+]Cc1cnc(-c2ccc(N(CC3(c4ncccc4F)CCC3)C(=O)OC(C)(C)C)nn2)s1
• InChI: InChI=1S/C24H25FN6O2S.C19H19FN6OS/c1-23(2,3)33-22(32)31(15-24(10-6-11-24)20-17(25)7-5-12-27-20)19-9-8-18(29-30-19)21-28-14-16(34-21)13-26-4;20-13-3-1-8-22-17(13)19(6-2-7-19)11-24-16-5-4-14(25-26-16)18-23-10-12(28-18)9-15(21)27/h5,7-9,12,14H,6,10-11,13,15H2,1-3H3;1,3-5,8,10H,2,6-7,9,11H2,(H2,21,27)(H,24,26)
• InChIKey: NGXVZBHVDRXKGJ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 192.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.04
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide?

The IUPAC name of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide (CID 159777484) is tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide is NC(=O)Cc1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1.[C-]#[N+]Cc1cnc(-c2ccc(N(CC3(c4ncccc4F)CCC3)C(=O)OC(C)(C)C)nn2)s1.

What is the InChIKey of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide?

The InChIKey is NGXVZBHVDRXKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S.C19H19FN6OS/c1-23(2,3)33-22(32)31(15-24(10-6-11-24)20-17(25)7-5-12-27-20)19-9-8-18(29-30-19)21-28-14-16(34-21)13-26-4;20-13-3-1-8-22-17(13)19(6-2-7-19)11-24-16-5-4-14(25-26-16)18-23-10-12(28-18)9-15(21)27/h5,7-9,12,14H,6,10-11,13,15H2,1-3H3;1,3-5,8,10H,2,6-7,9,11H2,(H2,21,27)(H,24,26).

What are the key properties of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide?

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide has a molecular weight of 879.04 g/mol, XLogP of 8.11, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-(isocyanomethyl)-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate;2-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 159777484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).